Gaussian 16 21-Aug-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 103 103 (5D, 7F) def2QZVP RM06L def2QZVP SP #p gfinput gfprint scf(maxcyc=500,XQC) nosymm m06l/def2qzvp integral(superfine) guess=read geom=checkpoint sp scrf(smd,solvent=dichloromethane) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 855.7311610000011 AuxInfo=1/0/N:1;2;3;4;5;6;8;12;16;17;20;27;28;30;31;35;36;37;42;43;50;52;53;54;55;56;57;58;59;60;61;63;65;67;69;71;73;76;79;85;86;87;88;89;90;91;93;95;47;25;26;99;100;51;7;9;10;11;13;14;15;18;19;21;22;23;24;29;32;33;34;38;39;40;41;44;45;46;48;49;62;64;66;68;70;72;74;75;77;78;80;81;82;83;84;92;94;96;97;98;101;102;103/rA:103nC0C0C0C0C0C0H0C0H0H0H0C0H0H0H0C0C0H0H0C0H0H0H0H0N0N0C0C0H0C0C0H0H0H0C0C0C0H0H0H0H0C0C0H0H0H0IrH0H0C0P0C0C0C0C0C0C0C0C0C0C0H0C0H0C0H0C0H0C0H0C0H0C0H0H0C0H0H0C0H0H0H0H0H0C0C0C0C0C0C0C0H0C0H0C0H0H0H0N0N0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.7099,-3.596,1.6866;-1.441,-3.4593,.3233;-2.4545,-3.3216,-.6352;-3.7704,-3.3047,-.1862;-4.0868,-3.394,1.1718;-3.0469,-3.5414,2.087;-3.2783,-3.6283,3.1462;-5.5105,-3.3014,1.6248;-5.6183,-3.5523,2.6808;-5.8978,-2.2869,1.4835;-6.1587,-3.9685,1.0514;-.6155,-3.8368,2.6794;-.3768,-4.9041,2.7424;.3086,-3.3207,2.4102;-.909,-3.5138,3.6795;.6038,-4.6208,-.4719;1.8176,-4.2315,-.92;.1576,-5.5953,-.3641;2.6608,-4.7966,-1.281;-2.1177,-3.1244,-2.0816;-3.0158,-3.1288,-2.7002;-1.6026,-2.167,-2.2384;-1.4423,-3.8977,-2.4596;-4.5714,-3.1907,-.913;-.0796,-3.4654,-.1293;1.8485,-2.8502,-.8467;4.1962,-.9192,-2.9592;5.0479,-.9929,-.7193;4.2903,-.5974,-3.9936;3.0819,-1.6743,-2.5914;2.0286,-2.0512,-3.586;2.2093,-1.5762,-4.5505;1.9993,-3.1335,-3.7509;1.0322,-1.7578,-3.2417;2.9861,-2.0716,-1.2562;3.9579,-1.7511,-.3027;3.8245,-2.2189,1.1131;2.8118,-2.0533,1.4929;4.0163,-3.2936,1.2011;4.5298,-1.706,1.7681;5.811,-.7278,.0082;5.1876,-.5709,-2.0429;6.388,.2204,-2.4627;7.2889,-.4007,-2.4594;6.2763,.6244,-3.4704;6.5782,1.053,-1.7798;.2389,-.3295,-.1217;1.7767,-.1442,-.0957;.4752,-.2392,-1.6894;.6759,-2.3472,-.3515;.0952,2.0136,-.1838;-.3999,2.7809,1.3977;1.6932,2.8121,-.5921;-1.0333,2.7288,-1.4326;.4956,2.7074,2.4739;-1.6755,3.3055,1.6134;2.0487,4.0629,-.0771;2.5379,2.1918,-1.5187;-1.2374,4.112,-1.5008;-1.6605,1.9025,-2.3662;.1265,3.1638,3.7309;1.4898,2.295,2.3184;-2.0417,3.7656,2.8753;-2.3911,3.3495,.7976;3.2315,4.6754,-.4756;1.4063,4.5595,.6441;3.7123,2.8144,-1.9229;2.2757,1.219,-1.9252;-2.0708,4.6511,-2.4708;-.7418,4.7695,-.7914;-2.494,2.4446,-3.3394;-1.4803,.8314,-2.3329;-1.145,3.6965,3.9344;.8316,3.1071,4.5538;-3.0339,4.1795,3.0267;4.0638,4.0545,-1.4007;3.5001,5.6426,-.0642;4.3521,2.3258,-2.6506;-2.7032,3.8173,-3.3898;-2.2234,5.7242,-2.5149;-2.9741,1.7941,-4.0634;-1.4306,4.0617,4.9153;4.9829,4.538,-1.7145;-3.351,4.2412,-4.1497;.6486,-.6384,3.112;-.0365,-.5647,4.3297;-1.3425,-.3129,3.986;-2.5254,.0708,1.8245;-3.6131,.7342,2.3935;-2.5443,-.2531,.4687;-4.7036,1.073,1.6065;-3.5877,1.0254,3.4368;-3.6382,.1019,-.3135;-1.8063,-.9429,.0384;-4.718,.7696,.2475;-5.54,1.596,2.0571;-3.6485,-.1718,-1.3632;-5.5681,1.0452,-.3661;-.1746,-.4523,2.0812;-1.4035,-.2419,2.6282;-2.2283,-.2004,4.589;.3628,-.6858,5.3228;1.698,-.8089,2.9231; g16 Output=IrH2PhPzIMesPPh3_04_optbbt_r_qzsolv.log nprocshared=20 mem=90GB oldchk=IrH2PhPzIMesPPh3_04_optbbt_r chk=IrH2PhPzIMesPPh3_04_optbbt_r_qzsolv #p gfinput gfprint scf(maxcyc=500,XQC) nosymm m06l/def2qzvp integral(s 1/29=2,38=1,172=1/1 2/12=2,15=1,40=1/2 3/5=45,7=101,11=2,14=-4,24=110,25=1,30=1,70=32201,72=9,74=-53,75=-7,116=-2/1,2,3 4/5=1/1 5/5=2,7=500,8=3,13=1,38=6,53=9/2,8 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 [IrH2(2-PhPz)(IMes)(PPh3)] Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 12 12 12 12 12 12 1 12 1 1 1 12 1 1 1 12 12 1 1 12 1 1 1 1 14 14 12 12 1 12 12 1 1 1 12 12 12 1 1 1 1 12 12 1 1 1 193 1 1 12 31 12 12 12 12 12 12 12 12 12 12 1 12 1 12 1 12 1 12 1 12 1 12 1 1 12 1 1 12 1 1 1 1 1 12 12 12 12 12 12 12 1 12 1 12 1 1 1 14 14 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 192.9633000 1.0078250 1.0078250 12.0000000 30.9737634 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 14.0030740 14.0030740 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 1 0 1 1 1 0 1 1 1 0 0 1 1 0 1 1 1 1 2 2 0 0 1 0 0 1 1 1 0 0 0 1 1 1 1 0 0 1 1 1 3 1 1 0 1 0 0 0 0 0 0 0 0 0 0 1 0 1 0 1 0 1 0 1 0 1 0 1 1 0 1 1 0 1 1 1 1 1 0 0 0 0 0 0 0 1 0 1 0 1 1 1 2 2 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1150.3800000 1.0000000 1.0000000 3.6000000 12.9400000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 4.5500000 4.5500000 1.0000000 1.0000000 1.0000000 (Enter /opt/software/gaussian/g16/l101.exe) 0.10000e-02 0.10000e-05 F 103 1.00e+00 60 T IExCor= 4134 DFT=T Ex+Corr=M06L ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 7 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. PCM SMD-Coulomb. Total charges None On-the-fly selection Dichloromethane 8.930000 2.028346 0.0640290 0.0557337 0.0421834 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 7 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 5112 5112 5112 5112 5112 MxSgAt= 103 MxSgA2= 103. 1 Closed 1 1 1 -2523.80660660495 -2523.86995048050 -0.063343875554 -2524.03495052484 -0.165000044337 -2524.03240731140 0.002543213439 -2524.05541034171 -0.023003030316 -2524.05581479912 -0.000404457405 -2524.05586185075 -0.000047051632 -2524.05587170642 -0.000009855672 -2524.05587321613 -0.000001509707 -2524.05587382648 -0.000000610346 -2524.05587386002 -0.000000033544 -2524.05587386350 -0.000000003485 -2524.05587386549 -0.000000001983 -2524.05587386555 -0.000000000062 -2524.05587386595 -0.000000000398 -2524.05587386541 0.000000000533 -2524.05587387 16 2.444353925056e+03 -2.291713572048e+04 9.396819659563e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 12079595520 LenX= 12015919488 LenY= 11984149356 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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